[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid

C22H22F2N2O3 — CID 21085147

IUPAC[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESC#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CC2)c1
InChIInChI=1S/C22H22F2N2O3/c1-2-14-4-3-5-16(8-14)22(6-7-22)25-13-20(27)19(26-21(28)29)11-15-9-17(23)12-18(24)10-15/h1,3-5,8-10,12,19-20,25-27H,6-7,11,13H2,(H,28,29)
InChIKeyJXIKMOJCEPXDJN-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.76
Rot. Bonds8

About [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid

[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid (PubChem CID 21085147) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
PubChem CID21085147
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
SMILESC#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CC2)c1
InChIInChI=1S/C22H22F2N2O3/c1-2-14-4-3-5-16(8-14)22(6-7-22)25-13-20(27)19(26-21(28)29)11-15-9-17(23)12-18(24)10-15/h1,3-5,8-10,12,19-20,25-27H,6-7,11,13H2,(H,28,29)
InChIKeyJXIKMOJCEPXDJN-UHFFFAOYSA-N
XLogP2.76
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
2,6-dichloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pyrimidine-4-carboxamide
CID 58802888
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 57462798
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
CID 68534479
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-2-(dipropylamino)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 57462799
3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide
CID 21084911
4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 21062895
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]butanediamide
CID 21085256
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid (CID 21085147) is [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid is C#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)O)CC2)c1.
What is the InChIKey of [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
The InChIKey is JXIKMOJCEPXDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-2-14-4-3-5-16(8-14)22(6-7-22)25-13-20(27)19(26-21(28)29)11-15-9-17(23)12-18(24)10-15/h1,3-5,8-10,12,19-20,25-27H,6-7,11,13H2,(H,28,29).
What are the key properties of [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid?
[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid has a molecular weight of 400.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 21085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).